3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H33F3N6O5S — CID 146372112

IUPAC3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ncc1C)CC1(CC1)O2
InChIInChI=1S/C30H33F3N6O5S/c1-16-10-22-25(35-12-16)44-29(7-8-29)15-38(45(22,42)43)14-19-11-21(34-13-17(19)2)23(28(4,5)27(40)41)20-6-9-39-24(18(20)3)36-37-26(39)30(31,32)33/h6,9-13,23,42-43H,7-8,14-15H2,1-5H3,(H,40,41)
InChIKeyNNDDYFGCFPRYQS-UHFFFAOYSA-N
MW646.69 g/mol
LogP6.16
Rot. Bonds6

About 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372112) has the molecular formula C30H33F3N6O5S and a molecular weight of 646.69 g/mol. Its IUPAC name is 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146372112
Molecular FormulaC30H33F3N6O5S
Molecular Weight646.69 g/mol
Exact Mass646.22
IUPAC Name3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ncc1C)CC1(CC1)O2
InChIInChI=1S/C30H33F3N6O5S/c1-16-10-22-25(35-12-16)44-29(7-8-29)15-38(45(22,42)43)14-19-11-21(34-13-17(19)2)23(28(4,5)27(40)41)20-6-9-39-24(18(20)3)36-37-26(39)30(31,32)33/h6,9-13,23,42-43H,7-8,14-15H2,1-5H3,(H,40,41)
InChIKeyNNDDYFGCFPRYQS-UHFFFAOYSA-N
XLogP6.16
TPSA146.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372112) is 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc2c(c1)S(O)(O)N(Cc1cc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ncc1C)CC1(CC1)O2.
What is the InChIKey of 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is NNDDYFGCFPRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O5S/c1-16-10-22-25(35-12-16)44-29(7-8-29)15-38(45(22,42)43)14-19-11-21(34-13-17(19)2)23(28(4,5)27(40)41)20-6-9-39-24(18(20)3)36-37-26(39)30(31,32)33/h6,9-13,23,42-43H,7-8,14-15H2,1-5H3,(H,40,41).
What are the key properties of 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 646.69 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).